1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide

C26H25ClN10O4 — CID 137363333

IUPAC1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)Nc3cnc[nH]3)cc12
InChIInChI=1S/C26H25ClN10O4/c27-18-2-1-3-19(32-18)33-25(40)23-13-4-6-15(8-13)37(23)21(38)11-36-17-7-5-14(9-16(17)22(35-36)24(28)39)31-26(41)34-20-10-29-12-30-20/h1-3,5,7,9-10,12-13,15,23H,4,6,8,11H2,(H2,28,39)(H,29,30)(H2,31,34,41)(H,32,33,40)/t13-,15+,23-/m0/s1
InChIKeyVCAVHPAMCGSQMF-WXQIDZRNSA-N
MW577.01 g/mol
LogP2.57
Rot. Bonds7

About 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide

1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide (PubChem CID 137363333) has the molecular formula C26H25ClN10O4 and a molecular weight of 577.01 g/mol. Its IUPAC name is 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide
PubChem CID137363333
Molecular FormulaC26H25ClN10O4
Molecular Weight577.01 g/mol
Exact Mass576.17
IUPAC Name1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)Nc3cnc[nH]3)cc12
InChIInChI=1S/C26H25ClN10O4/c27-18-2-1-3-19(32-18)33-25(40)23-13-4-6-15(8-13)37(23)21(38)11-36-17-7-5-14(9-16(17)22(35-36)24(28)39)31-26(41)34-20-10-29-12-30-20/h1-3,5,7,9-10,12-13,15,23H,4,6,8,11H2,(H2,28,39)(H,29,30)(H2,31,34,41)(H,32,33,40)/t13-,15+,23-/m0/s1
InChIKeyVCAVHPAMCGSQMF-WXQIDZRNSA-N
XLogP2.57
TPSA193.02 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.01
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide (CID 137363333) is 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(Cl)n2)c2ccc(NC(=O)Nc3cnc[nH]3)cc12.
What is the InChIKey of 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide?
The InChIKey is VCAVHPAMCGSQMF-WXQIDZRNSA-N. The full InChI is InChI=1S/C26H25ClN10O4/c27-18-2-1-3-19(32-18)33-25(40)23-13-4-6-15(8-13)37(23)21(38)11-36-17-7-5-14(9-16(17)22(35-36)24(28)39)31-26(41)34-20-10-29-12-30-20/h1-3,5,7,9-10,12-13,15,23H,4,6,8,11H2,(H2,28,39)(H,29,30)(H2,31,34,41)(H,32,33,40)/t13-,15+,23-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide?
1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide has a molecular weight of 577.01 g/mol, XLogP of 2.57, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]-5-(1H-imidazol-5-ylcarbamoylamino)indazole-3-carboxamide is sourced from PubChem (CID 137363333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).